4-[2-(4,6-diphenyl-2-pyridinyl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline

C52H35N3 — CID 171054917

IUPAC4-[2-(4,6-diphenyl-2-pyridinyl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4nc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccc6ccccc6c5c4c3)c2)cc1
InChIInChI=1S/C52H35N3/c1-5-15-36(16-6-1)41-34-49(38-18-7-2-8-19-38)53-50(35-41)40-28-32-48-47(33-40)51-45-24-14-13-17-37(45)27-31-46(51)52(54-48)39-25-29-44(30-26-39)55(42-20-9-3-10-21-42)43-22-11-4-12-23-43/h1-35H
InChIKeyGWUWCLJWQMOEHP-UHFFFAOYSA-N
MW701.87 g/mol
LogP14.07
Rot. Bonds7

About 4-[2-(4,6-diphenyl-2-pyridinyl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline

4-[2-(4,6-diphenyl-2-pyridinyl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline (PubChem CID 171054917) has the molecular formula C52H35N3 and a molecular weight of 701.87 g/mol. Its IUPAC name is 4-[2-(4,6-diphenyl-2-pyridinyl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2-(4,6-diphenyl-2-pyridinyl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
PubChem CID171054917
Molecular FormulaC52H35N3
Molecular Weight701.87 g/mol
Exact Mass701.28
IUPAC Name4-[2-(4,6-diphenyl-2-pyridinyl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4nc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccc6ccccc6c5c4c3)c2)cc1
InChIInChI=1S/C52H35N3/c1-5-15-36(16-6-1)41-34-49(38-18-7-2-8-19-38)53-50(35-41)40-28-32-48-47(33-40)51-45-24-14-13-17-37(45)27-31-46(51)52(54-48)39-25-29-44(30-26-39)55(42-20-9-3-10-21-42)43-22-11-4-12-23-43/h1-35H
InChIKeyGWUWCLJWQMOEHP-UHFFFAOYSA-N
XLogP14.07
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.87
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
CID 171054837
2-(2,6-diphenyl-4-pyridinyl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine
CID 171054873
6-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665667
N,N-diphenyl-6-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-11-amine
CID 171055196
6-(4-phenylphenyl)benzo[k]phenanthridin-2-ol
CID 149095798
6-[4-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665894
6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665665
4-[9-(4,6-diphenylpyrimidin-2-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
CID 171055149
6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 122666028
6-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-N,N-diphenylbenzo[c]phenanthren-1-amine
CID 171054798
6-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]benzo[k]phenanthridine
CID 118332120
6-[4-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122666066

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,6-diphenyl-2-pyridinyl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[2-(4,6-diphenyl-2-pyridinyl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline (CID 171054917) is 4-[2-(4,6-diphenyl-2-pyridinyl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2-(4,6-diphenyl-2-pyridinyl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2-(4,6-diphenyl-2-pyridinyl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4nc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccc6ccccc6c5c4c3)c2)cc1.
What is the InChIKey of 4-[2-(4,6-diphenyl-2-pyridinyl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline?
The InChIKey is GWUWCLJWQMOEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3/c1-5-15-36(16-6-1)41-34-49(38-18-7-2-8-19-38)53-50(35-41)40-28-32-48-47(33-40)51-45-24-14-13-17-37(45)27-31-46(51)52(54-48)39-25-29-44(30-26-39)55(42-20-9-3-10-21-42)43-22-11-4-12-23-43/h1-35H.
What are the key properties of 4-[2-(4,6-diphenyl-2-pyridinyl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline?
4-[2-(4,6-diphenyl-2-pyridinyl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline has a molecular weight of 701.87 g/mol, XLogP of 14.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,6-diphenyl-2-pyridinyl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline is sourced from PubChem (CID 171054917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).